3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole

C49H69N2+ — CID 91403232

IUPAC3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole
SMILESCCC1=C2N(C)C3=C(C=CC(C)(C(C)C)C=C3)C2(C)C(C)(C)CC1=CC=CC1=C(C)C2=[N+](C)C3=C(C=CC(C)(CC(C)C)C=C3)C2(C)C(C)(C)C1
InChIInChI=1S/C49H69N2/c1-17-37-36(31-45(9,10)49(14)39-22-27-47(12,33(4)5)28-24-41(39)51(16)43(37)49)20-18-19-35-30-44(7,8)48(13)38-21-25-46(11,29-32(2)3)26-23-40(38)50(15)42(48)34(35)6/h18-28,32-33H,17,29-31H2,1-16H3/q+1
InChIKeyUFCZZVWQCPHWCT-UHFFFAOYSA-N
MW686.11 g/mol
LogP12.84
Rot. Bonds6

About 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole

3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole (PubChem CID 91403232) has the molecular formula C49H69N2+ and a molecular weight of 686.11 g/mol. Its IUPAC name is 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole.

Molecular Properties

Compound Name3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole
PubChem CID91403232
Molecular FormulaC49H69N2+
Molecular Weight686.11 g/mol
Exact Mass685.55
IUPAC Name3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole
SMILESCCC1=C2N(C)C3=C(C=CC(C)(C(C)C)C=C3)C2(C)C(C)(C)CC1=CC=CC1=C(C)C2=[N+](C)C3=C(C=CC(C)(CC(C)C)C=C3)C2(C)C(C)(C)C1
InChIInChI=1S/C49H69N2/c1-17-37-36(31-45(9,10)49(14)39-22-27-47(12,33(4)5)28-24-41(39)51(16)43(37)49)20-18-19-35-30-44(7,8)48(13)38-21-25-46(11,29-32(2)3)26-23-40(38)50(15)42(48)34(35)6/h18-28,32-33H,17,29-31H2,1-16H3/q+1
InChIKeyUFCZZVWQCPHWCT-UHFFFAOYSA-N
XLogP12.84
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.11
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole?
The IUPAC name of 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole (CID 91403232) is 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole.
What is the SMILES notation for 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole?
The canonical SMILES for 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole is CCC1=C2N(C)C3=C(C=CC(C)(C(C)C)C=C3)C2(C)C(C)(C)CC1=CC=CC1=C(C)C2=[N+](C)C3=C(C=CC(C)(CC(C)C)C=C3)C2(C)C(C)(C)C1.
What is the InChIKey of 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole?
The InChIKey is UFCZZVWQCPHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69N2/c1-17-37-36(31-45(9,10)49(14)39-22-27-47(12,33(4)5)28-24-41(39)51(16)43(37)49)20-18-19-35-30-44(7,8)48(13)38-21-25-46(11,29-32(2)3)26-23-40(38)50(15)42(48)34(35)6/h18-28,32-33H,17,29-31H2,1-16H3/q+1.
What are the key properties of 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole?
3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole has a molecular weight of 686.11 g/mol, XLogP of 12.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1,1,4,5,8,10b-hexamethyl-8-(2-methylpropyl)-2H-cyclohepta[b]indol-5-ium-3-yl]prop-2-enylidene]-4-ethyl-1,1,5,8,10b-pentamethyl-8-propan-2-yl-2H-cyclohepta[b]indole is sourced from PubChem (CID 91403232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).